2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide

C31H47N3O4 — CID 143622611

About 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide

2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide (PubChem CID 143622611) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide
• PubChem CID: 143622611
• Molecular Formula: C31H47N3O4
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.36
• IUPAC Name: 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide
• SMILES: COc1cc(CC(=O)NC2CCN(C(C)c3ccc(OC)c(C)c3C)CC2)cc(OCCCCN(C)C)c1
• InChI: InChI=1S/C31H47N3O4/c1-22-23(2)30(37-7)11-10-29(22)24(3)34-15-12-26(13-16-34)32-31(35)20-25-18-27(36-6)21-28(19-25)38-17-9-8-14-33(4)5/h10-11,18-19,21,24,26H,8-9,12-17,20H2,1-7H3,(H,32,35)
• InChIKey: JPNFNAOJXISKSX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide (CID 143622611) is 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide is COc1cc(CC(=O)NC2CCN(C(C)c3ccc(OC)c(C)c3C)CC2)cc(OCCCCN(C)C)c1.

What is the InChIKey of 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide?

The InChIKey is JPNFNAOJXISKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-22-23(2)30(37-7)11-10-29(22)24(3)34-15-12-26(13-16-34)32-31(35)20-25-18-27(36-6)21-28(19-25)38-17-9-8-14-33(4)5/h10-11,18-19,21,24,26H,8-9,12-17,20H2,1-7H3,(H,32,35).

What are the key properties of 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide?

2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide has a molecular weight of 525.73 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 143622611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).